1-benzylsulfanyl-3-methyl-1,2,4-triazole

C10H11N3S — CID 56612261

IUPAC1-benzylsulfanyl-3-methyl-1,2,4-triazole
SMILESCc1ncn(SCc2ccccc2)n1
InChIInChI=1S/C10H11N3S/c1-9-11-8-13(12-9)14-7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
InChIKeyAPEINIDCFOBFAK-UHFFFAOYSA-N
MW205.29 g/mol
LogP2.28
Rot. Bonds3

About 1-benzylsulfanyl-3-methyl-1,2,4-triazole

1-benzylsulfanyl-3-methyl-1,2,4-triazole (PubChem CID 56612261) has the molecular formula C10H11N3S and a molecular weight of 205.29 g/mol. Its IUPAC name is 1-benzylsulfanyl-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-benzylsulfanyl-3-methyl-1,2,4-triazole
PubChem CID56612261
Molecular FormulaC10H11N3S
Molecular Weight205.29 g/mol
Exact Mass205.07
IUPAC Name1-benzylsulfanyl-3-methyl-1,2,4-triazole
SMILESCc1ncn(SCc2ccccc2)n1
InChIInChI=1S/C10H11N3S/c1-9-11-8-13(12-9)14-7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
InChIKeyAPEINIDCFOBFAK-UHFFFAOYSA-N
XLogP2.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-3-methyl-1,2,4-triazole?
The IUPAC name of 1-benzylsulfanyl-3-methyl-1,2,4-triazole (CID 56612261) is 1-benzylsulfanyl-3-methyl-1,2,4-triazole.
What is the SMILES notation for 1-benzylsulfanyl-3-methyl-1,2,4-triazole?
The canonical SMILES for 1-benzylsulfanyl-3-methyl-1,2,4-triazole is Cc1ncn(SCc2ccccc2)n1.
What is the InChIKey of 1-benzylsulfanyl-3-methyl-1,2,4-triazole?
The InChIKey is APEINIDCFOBFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S/c1-9-11-8-13(12-9)14-7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3.
What are the key properties of 1-benzylsulfanyl-3-methyl-1,2,4-triazole?
1-benzylsulfanyl-3-methyl-1,2,4-triazole has a molecular weight of 205.29 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-3-methyl-1,2,4-triazole is sourced from PubChem (CID 56612261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).